MassBank Record: EQ364507



 Diaveridine; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ364507
RECORD_TITLE: Diaveridine; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3645

CH$NAME: Diaveridine CH$NAME: 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H16N4O2 CH$EXACT_MASS: 260.12733 CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: CHEBI 123115 CH$LINK: PUBCHEM 21453 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 20162
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 261.1339 MS$FOCUSED_ION: PRECURSOR_M/Z 261.1346 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-001i-6900000000-65c63088f05b56c4defe PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.37 51.0229 C4H3+ 1 51.0229 -0.52 52.0182 C3H2N+ 1 52.0182 -0.11 53.0134 C2HN2+ 1 53.0134 -0.27 53.0386 C4H5+ 1 53.0386 0.25 54.0339 C3H4N+ 1 54.0338 0.45 55.0178 C3H3O+ 1 55.0178 -0.2 55.0417 C3H5N+ 1 55.0417 0.35 56.0369 C2H4N2+ 1 56.0369 -0.17 56.0495 C3H6N+ 1 56.0495 -0.1 60.0556 CH6N3+ 1 60.0556 0.11 63.0229 C5H3+ 1 63.0229 -0.1 65.0385 C5H5+ 1 65.0386 -0.87 66.0212 C3H2N2+ 1 66.0212 -1.05 67.029 C3H3N2+ 1 67.0291 -0.66 67.0542 C5H7+ 1 67.0542 -0.4 68.0243 C2H2N3+ 1 68.0243 -0.35 68.0369 C3H4N2+ 1 68.0369 -0.14 69.0447 C3H5N2+ 1 69.0447 -0.07 70.0399 C2H4N3+ 1 70.04 -0.62 72.0317 C2H4N2O+ 1 72.0318 -1.45 77.0385 C6H5+ 1 77.0386 -0.73 78.0464 C6H6+ 1 78.0464 0.36 79.0291 C4H3N2+ 1 79.0291 -0.18 79.0542 C6H7+ 1 79.0542 -0.34 80.0369 C4H4N2+ 1 80.0369 -0.24 80.0494 C5H6N+ 1 80.0495 -0.94 80.0619 C6H8+ 1 80.0621 -1.64 81.0447 C4H5N2+ 1 81.0447 -0.18 82.0525 C4H6N2+ 1 82.0525 -0.73 83.0477 C3H5N3+ 1 83.0478 -0.58 84.0556 C3H6N3+ 1 84.0556 0.31 86.0587 C2H6N4+ 1 86.0587 0.14 89.0386 C7H5+ 1 89.0386 -0.3 90.0464 C7H6+ 1 90.0464 0.2 91.0542 C7H7+ 1 91.0542 0.26 92.0494 C6H6N+ 1 92.0495 -0.5 93.0336 C6H5O+ 1 93.0335 1.17 93.0573 C6H7N+ 1 93.0573 -0.22 94.0401 C4H4N3+ 1 94.04 1.13 95.0492 C6H7O+ 1 95.0491 0.3 96.0443 C5H6NO+ 1 96.0444 -1.25 96.0556 C4H6N3+ 1 96.0556 -0.14 97.0634 C4H7N3+ 1 97.0634 -0.6 98.0349 C3H4N3O+ 1 98.0349 -0.39 101.0385 C8H5+ 1 101.0386 -0.56 102.0464 C8H6+ 1 102.0464 -0.41 103.0542 C8H7+ 1 103.0542 0.03 104.0494 C7H6N+ 1 104.0495 -0.34 105.0335 C7H5O+ 1 105.0335 -0.01 105.0447 C6H5N2+ 1 105.0447 0.05 105.0698 C8H9+ 1 105.0699 -0.54 106.04 C5H4N3+ 1 106.04 -0.03 106.0651 C7H8N+ 1 106.0651 -0.15 107.0492 C7H7O+ 1 107.0491 0.18 108.0568 C7H8O+ 1 108.057 -1.26 109.0285 C6H5O2+ 1 109.0284 0.41 109.0509 C4H5N4+ 1 109.0509 -0.02 110.0587 C4H6N4+ 1 110.0587 0.2 111.0665 C4H7N4+ 1 111.0665 0.07 113.0386 C9H5+ 1 113.0386 0.38 114.0338 C8H4N+ 1 114.0338 0.13 114.0463 C9H6+ 1 114.0464 -1.33 115.0543 C9H7+ 1 115.0542 0.55 116.0495 C8H6N+ 1 116.0495 0.04 117.0447 C7H5N2+ 1 117.0447 -0.04 117.0572 C8H7N+ 1 117.0573 -0.43 118.0414 C8H6O+ 1 118.0413 0.88 118.0526 C7H6N2+ 1 118.0525 0.26 118.0651 C8H8N+ 1 118.0651 -0.22 119.0494 C8H7O+ 1 119.0491 1.75 119.0605 C7H7N2+ 1 119.0604 0.63 120.0443 C7H6NO+ 1 120.0444 -0.34 120.0808 C8H10N+ 1 120.0808 0.29 122.0602 C7H8NO+ 1 122.06 1.39 123.0665 C5H7N4+ 1 123.0665 -0.02 124.0744 C5H8N4+ 1 124.0743 0.26 127.0417 C9H5N+ 1 127.0417 0.31 128.0495 C9H6N+ 1 128.0495 0.03 129.0334 C9H5O+ 1 129.0335 -0.47 129.0447 C8H5N2+ 1 129.0447 -0.19 129.0573 C9H7N+ 1 129.0573 0.07 130.0652 C9H8N+ 1 130.0651 0.42 131.0492 C9H7O+ 1 131.0491 0.37 131.0602 C8H7N2+ 1 131.0604 -1.03 132.0444 C8H6NO+ 1 132.0444 0.38 132.0567 C9H8O+ 1 132.057 -2.09 132.0682 C8H8N2+ 1 132.0682 -0.38 133.0285 C8H5O2+ 1 133.0284 0.63 133.0524 C8H7NO+ 1 133.0522 1.09 133.0639 C7H7N3+ 1 133.0634 3.47 133.076 C8H9N2+ 1 133.076 -0.34 134.06 C8H8NO+ 1 134.06 -0.38 134.0712 C7H8N3+ 1 134.0713 -0.55 135.044 C8H7O2+ 1 135.0441 -0.41 135.0553 C7H7N2O+ 1 135.0553 -0.29 135.0666 C6H7N4+ 1 135.0665 0.57 140.0495 C10H6N+ 1 140.0495 -0.11 141.0447 C9H5N2+ 1 141.0447 0.18 141.0574 C10H7N+ 1 141.0573 0.35 142.0527 C9H6N2+ 1 142.0525 0.85 142.0652 C10H8N+ 1 142.0651 0.73 143.0604 C9H7N2+ 1 143.0604 0.32 144.0444 C9H6NO+ 1 144.0444 0.21 144.0558 C8H6N3+ 1 144.0556 1.22 144.0681 C9H8N2+ 1 144.0682 -0.55 145.0521 C9H7NO+ 1 145.0522 -1.14 145.0761 C9H9N2+ 1 145.076 0.17 146.06 C9H8NO+ 1 146.06 -0.28 146.0714 C8H8N3+ 1 146.0713 0.59 146.084 C9H10N2+ 1 146.0838 0.89 147.0665 C7H7N4+ 1 147.0665 0.12 148.0394 C8H6NO2+ 1 148.0393 0.71 148.0747 C7H8N4+ 1 148.0743 2.18 150.055 C8H8NO2+ 1 150.055 0.37 151.0389 C8H7O3+ 1 151.039 -0.27 151.0752 C9H11O2+ 1 151.0754 -1.3 153.0447 C10H5N2+ 1 153.0447 -0.23 155.0604 C10H7N2+ 1 155.0604 0.16 156.0444 C10H6NO+ 1 156.0444 0 156.0553 C9H6N3+ 1 156.0556 -2.07 157.0522 C10H7NO+ 1 157.0522 -0.22 157.0636 C9H7N3+ 1 157.0634 0.9 157.0761 C10H9N2+ 1 157.076 0.54 158.0474 C9H6N2O+ 1 158.0475 -0.09 158.0601 C10H8NO+ 1 158.06 0.69 158.071 C9H8N3+ 1 158.0713 -2.05 159.0442 C10H7O2+ 1 159.0441 1.16 159.0553 C9H7N2O+ 1 159.0553 -0.06 159.0675 C10H9NO+ 1 159.0679 -2.55 160.0743 C8H8N4+ 1 160.0743 -0.11 160.0869 C9H10N3+ 1 160.0869 0.04 161.0822 C8H9N4+ 1 161.0822 0.05 162.0901 C8H10N4+ 1 162.09 0.63 168.0557 C10H6N3+ 1 168.0556 0.34 169.0634 C10H7N3+ 1 169.0634 -0.35 170.0713 C10H8N3+ 1 170.0713 -0.02 171.0553 C10H7N2O+ 1 171.0553 -0.11 171.0669 C9H7N4+ 1 171.0665 2.26 171.0791 C10H9N3+ 1 171.0791 0.12 172.0744 C9H8N4+ 1 172.0743 0.42 172.0865 C10H10N3+ 1 172.0869 -2.69 173.071 C10H9N2O+ 1 173.0709 0.12 173.0822 C9H9N4+ 1 173.0822 0.27 174.0551 C10H8NO2+ 1 174.055 0.72 174.0788 C10H10N2O+ 1 174.0788 0.09 174.0899 C9H10N4+ 1 174.09 -0.27 175.039 C10H7O3+ 1 175.039 0 175.0863 C10H11N2O+ 1 175.0866 -1.71 175.0978 C9H11N4+ 1 175.0978 -0.19 176.0697 C8H8N4O+ 1 176.0693 2.37 180.0555 C11H6N3+ 1 180.0556 -0.85 181.0634 C11H7N3+ 1 181.0634 -0.32 182.0714 C11H8N3+ 1 182.0713 0.8 183.0557 C11H7N2O+ 1 183.0553 2.03 183.0794 C11H9N3+ 1 183.0791 1.43 184.0394 C11H6NO2+ 1 184.0393 0.41 184.0631 C11H8N2O+ 1 184.0631 0.09 184.0745 C10H8N4+ 1 184.0743 0.72 185.0822 C10H9N4+ 1 185.0822 0.31 186.0664 C10H8N3O+ 1 186.0662 1.14 186.0901 C10H10N4+ 1 186.09 0.6 187.0979 C10H11N4+ 1 187.0978 0.31 188.0815 C10H10N3O+ 1 188.0818 -1.75 197.0824 C11H9N4+ 1 197.0822 1.36 198.0665 C11H8N3O+ 1 198.0662 1.78 198.0902 C11H10N4+ 1 198.09 0.82 199.0739 C11H9N3O+ 1 199.074 -0.72 199.098 C11H11N4+ 1 199.0978 0.99 200.0816 C11H10N3O+ 1 200.0818 -0.94 201.066 C11H9N2O2+ 1 201.0659 0.98 203.0926 C10H11N4O+ 1 203.0927 -0.53 213.0773 C11H9N4O+ 1 213.0771 0.86 214.0851 C11H10N4O+ 1 214.0849 0.69 215.0928 C11H11N4O+ 1 215.0927 0.34 226.0609 C12H8N3O2+ 1 226.0611 -0.81 243.088 C12H11N4O2+ 1 243.0877 1.43 245.1038 C12H13N4O2+ 1 245.1033 1.95 PK$NUM_PEAK: 178 PK$PEAK: m/z int. rel.int. 50.0151 237705.2 2 51.0229 215433.5 2 52.0182 2214412.8 27 53.0134 221331.9 2 53.0386 1183719.1 14 54.0339 20696768 252 55.0178 414264.7 5 55.0417 375750.5 4 56.0369 230953.5 2 56.0495 236521.9 2 60.0556 658461.1 8 63.0229 247328.1 3 65.0385 840421.2 10 66.0212 125219 1 67.029 262988.1 3 67.0542 97344.7 1 68.0243 449472.6 5 68.0369 6089870.5 74 69.0447 1323002.1 16 70.0399 656953.2 8 72.0317 338290.9 4 77.0385 2665815.2 32 78.0464 642450.6 7 79.0291 5120892.5 62 79.0542 4044445 49 80.0369 239156.1 2 80.0494 217571.1 2 80.0619 242089.4 2 81.0447 81786456 999 82.0525 568672.4 6 83.0477 2998866.2 36 84.0556 112070.2 1 86.0587 222186.1 2 89.0386 2335915.5 28 90.0464 531974.7 6 91.0542 2246679 27 92.0494 293002.8 3 93.0336 104432.4 1 93.0573 199635.2 2 94.0401 324479.5 3 95.0492 4713351.5 57 96.0443 94272.2 1 96.0556 1222465.6 14 97.0634 514381.9 6 98.0349 106201.2 1 101.0385 254075.2 3 102.0464 836308.1 10 103.0542 9362214 114 104.0494 1429444.8 17 105.0335 1586638.5 19 105.0447 2803881.8 34 105.0698 365268 4 106.04 7719271.5 94 106.0651 955729.1 11 107.0492 15174755 185 108.0568 449861.4 5 109.0285 202230.5 2 109.0509 3522510.5 43 110.0587 5355138 65 111.0665 1270347.2 15 113.0386 457257.8 5 114.0338 308228.6 3 114.0463 120062.4 1 115.0543 1388105.6 16 116.0495 3838904.2 46 117.0447 95949.7 1 117.0572 1071608.5 13 118.0414 195766.5 2 118.0526 476048.9 5 118.0651 2244700.5 27 119.0494 488215.8 5 119.0605 454580.1 5 120.0443 382443.4 4 120.0808 292517.8 3 122.0602 119709 1 123.0665 25992522 317 124.0744 2585525.2 31 127.0417 310209.1 3 128.0495 7702305 94 129.0334 300584.2 3 129.0447 1213037.5 14 129.0573 396706.2 4 130.0652 6534745.5 79 131.0492 9056719 110 131.0602 1839397.2 22 132.0444 1129975.6 13 132.0567 483333 5 132.0682 298062.6 3 133.0285 567052.6 6 133.0524 604161.1 7 133.0639 447612.7 5 133.076 967546.7 11 134.06 1101178.4 13 134.0712 210325.9 2 135.044 3179629.5 38 135.0553 224160.1 2 135.0666 588489.6 7 140.0495 4300122.5 52 141.0447 473169.3 5 141.0574 362978.6 4 142.0527 463925.2 5 142.0652 117074.9 1 143.0604 2352610 28 144.0444 732189.3 8 144.0558 630369.5 7 144.0681 242225.1 2 145.0521 265508.7 3 145.0761 3710702 45 146.06 2783636.8 34 146.0714 322536.8 3 146.084 238404.6 2 147.0665 870290.5 10 148.0394 501567.4 6 148.0747 1001914.6 12 150.055 369888.5 4 151.0389 1295876.5 15 151.0752 364549.6 4 153.0447 753383.7 9 155.0604 3310291 40 156.0444 4597241 56 156.0553 230689.4 2 157.0522 333921.2 4 157.0636 319724.3 3 157.0761 378784.6 4 158.0474 245140 2 158.0601 2047186.5 25 158.071 910675 11 159.0442 560747.8 6 159.0553 509215.2 6 159.0675 946288.9 11 160.0743 536134 6 160.0869 310743.4 3 161.0822 1710630.2 20 162.0901 94146.6 1 168.0557 428487.5 5 169.0634 107079.3 1 170.0713 3515435.5 42 171.0553 1815927.6 22 171.0669 106709.5 1 171.0791 969125.1 11 172.0744 2592731.8 31 172.0865 1066669 13 173.071 1613439.6 19 173.0822 912544.9 11 174.0551 207263.6 2 174.0788 248488.9 3 174.0899 274146.9 3 175.039 199731.8 2 175.0863 98562.1 1 175.0978 616334.9 7 176.0697 408021.9 4 180.0555 83458.9 1 181.0634 404493.8 4 182.0714 817552.5 9 183.0557 578943.1 7 183.0794 376158.8 4 184.0394 203377.8 2 184.0631 95659.8 1 184.0745 255542.5 3 185.0822 1689152.9 20 186.0664 484065.7 5 186.0901 837235.3 10 187.0979 5269766 64 188.0815 186315.1 2 197.0824 498879 6 198.0665 650391.8 7 198.0902 128596.9 1 199.0739 728898.4 8 199.098 641897.9 7 200.0816 508071.5 6 201.066 765443.3 9 203.0926 465241.3 5 213.0773 514329.6 6 214.0851 574462.2 7 215.0928 1148219.8 14 226.0609 105134.2 1 243.088 681815.1 8 245.1038 625326.2 7 //